The geometries, stabilities, electronic, and magnetic properties of Aun
Sc clusters have been systematically investigated by density functional theory. The lowest energy structures of Aun
Sc favor planar structure and the doped Sc atom does not disturb the frame of Aun
clusters with n≤11. For n≥12, Sc atom is fully encapsulated by the Au cages. From theanalysis of the second-order energy difference, the fragmentation energies, vertical ionizationpotential, vertical electron affinity, and HOMO-LUMO gap, the clusters with odd Au atoms possess relatively higher stabilities than their neighbor size. The doping of Sc atom can greatly improve the stability and change the sequence of chemical activity for Aun
. For n≤11, the total magnetic moments of Aun
Sc appear the alternation between 0.00 and 1.00 μB. The total magnetic moments are quenched when Sc is trapped into the Au cages with n≥12.